Trisodium fructose 1,6-diphosphate octahydrate

C₆H₂₇Na₃O₂₀P₂CAS 81028-91-3550.18 g/mol

Open in Covalent MOL file

Alcohol Ketone Phosphate

Properties

Molecular formula: C₆H₂₇Na₃O₂₀P₂
Molar mass: 550.18 g/mol
Exact mass: 550.0264 Da
logP: -10.88Crippen estimate
Polar surface area: 463.3 Å²
H-bond donors / acceptors: 7 / 8
Rotatable bonds: 9
Stereocentres: S, R, Rin SMILES atom order

Identifiers

CAS number

81028-91-3

SMILES

[O-]P([O-])(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])(=O)O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+]

InChIKey

PWKVATSKNYRRIJ-PESUWTOCSA-N

InChI

InChI=1S/C6H14O12P2.3Na.8H2O/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;;;;;;;;;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;;;8*1H2/t3-,5-,6-;;;;;;;;;;;/m1.........../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

D-Fructose, 1,6-bis(dihydrogen phosphate), sodium salt, hydrate (1:3:8)
D-Fructose, 1,6-bis(dihydrogen phosphate), trisodium salt, octahydrate
Fosfructose trisodium octahydrate

Work with Trisodium fructose 1,6-diphosphate octahydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fructose 1,6-diphosphate trisodium salt38099-82-094 % similar Calcium fructose diphosphate6055-82-967 % similar Disodium D-fructose 6-phosphate26177-86-663 % similar Fructose 1,6-bisphosphate488-69-753 % similar 6-Phosphogluconic acid trisodium salt53411-70-453 % similar Sodium glucose 6-phosphate54010-71-849 % similar D-Glucose 6-phosphate disodium salt3671-99-643 % similar Sodium α-glycerophosphate17603-42-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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